Molecule FYI-1002101

A

Molecule Summary:

ID: FYI-1002101
Names:
InChIKey: DCQGRODIADJUMS-UHFFFAOYSA-G
SMILES: [OH-].[Ca+2].O=P([O-])([O-])O[Ca+].[Ca+2].[Ca+2].[Ca+2].O=P([O-])([O-])[O-].C=[P+3](=O)(=O)([O-])[O-]

Received at FYIcenter.com on: 2023-01-29

Molecule ID: FYI-1002101 Edit

Molecule Structure InChIKey: DCQGRODIADJUMS-UHFFFAOYSA-G

Molecule Structure SMILES String: [OH-].[Ca+2].O=P([O-])([O-])O[Ca+].[Ca+2].[Ca+2].[Ca+2].O=P([O-])([O-])[O-].C=[P+3](=O)(=O)([O-])[O-]

Download SDF Download SVG Structure in 2D SDF:

FYI-1002101
FYIcenter.com

 22 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.6384    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.0311    3.8313    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    8.3006    3.5625    0.0000 Ca  0  3  0  0  0  0  0  0  0  0  0  0
    2.1121    2.3880    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0120    1.3155    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4909    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    1.5587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980   10.6941    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.4638    8.7462    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   13.4638    2.1215    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    7.5150    8.0185    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4149    6.9460    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9360    5.6306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8937    8.2617    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7935    7.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638    6.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1639    5.4339    0.0000 P   0  1  0  0  0  0  0  0  0  0  0  0
   13.4638    4.2215    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.8639    6.6462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5639    5.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4276    6.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  3  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 18 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002101-3D
FYIcenter.com

 25 17  0  0  0  0  0  0  0  0999 V2000
    1.1243   -1.0339    1.5608 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0542    1.6534   -0.9396 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.0457    0.0450    0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    0.0450    0.0768 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320    0.7677   -1.7737 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4245    1.3010    1.8147 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3240    0.0450    0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314   -2.0296   -0.8747 Ca  0  3  0  0  0  0  0  0  0  0  0  0
    1.3162   -0.2669   -1.8188 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    1.1772   -1.9387   -0.4044 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.6278   -1.1967 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.6926    0.7668    1.7187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805    1.5842    1.4059 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6780    1.1297    1.5913 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7755   -1.9654    0.4872 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0564    1.6958    0.2883 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9131   -0.0362    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -0.0362    0.0336 P   0  1  0  0  0  0  0  0  0  0  0  0
    2.6371    1.9907   -0.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -0.5519    1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.3654   -1.3667 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2809   -0.0362    0.0336 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4953   -1.1402    1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    1.2046    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -0.8671   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-19, 896👍, 0💬